3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid

C22H19ClFN3O4S — CID 68808643

IUPAC3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(NC(Cc3ccc(Cl)s3)C(=O)O)cc1)CO2
InChIInChI=1S/C22H19ClFN3O4S/c1-25-17-10-19-15(9-16(17)24)21(28)27(11-31-19)13-4-2-12(3-5-13)26-18(22(29)30)8-14-6-7-20(23)32-14/h2-7,9-10,18,25-26H,8,11H2,1H3,(H,29,30)
InChIKeyMKCXHPLMVDVZDF-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.69
Rot. Bonds7

About 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid

3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid (PubChem CID 68808643) has the molecular formula C22H19ClFN3O4S and a molecular weight of 475.93 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid
PubChem CID68808643
Molecular FormulaC22H19ClFN3O4S
Molecular Weight475.93 g/mol
Exact Mass475.08
IUPAC Name3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid
SMILESCNc1cc2c(cc1F)C(=O)N(c1ccc(NC(Cc3ccc(Cl)s3)C(=O)O)cc1)CO2
InChIInChI=1S/C22H19ClFN3O4S/c1-25-17-10-19-15(9-16(17)24)21(28)27(11-31-19)13-4-2-12(3-5-13)26-18(22(29)30)8-14-6-7-20(23)32-14/h2-7,9-10,18,25-26H,8,11H2,1H3,(H,29,30)
InChIKeyMKCXHPLMVDVZDF-UHFFFAOYSA-N
XLogP4.69
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid (CID 68808643) is 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid is CNc1cc2c(cc1F)C(=O)N(c1ccc(NC(Cc3ccc(Cl)s3)C(=O)O)cc1)CO2.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid?
The InChIKey is MKCXHPLMVDVZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O4S/c1-25-17-10-19-15(9-16(17)24)21(28)27(11-31-19)13-4-2-12(3-5-13)26-18(22(29)30)8-14-6-7-20(23)32-14/h2-7,9-10,18,25-26H,8,11H2,1H3,(H,29,30).
What are the key properties of 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid?
3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid has a molecular weight of 475.93 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-2-[4-[6-fluoro-7-(methylamino)-4-oxo-2H-1,3-benzoxazin-3-yl]anilino]propanoic acid is sourced from PubChem (CID 68808643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).